Competition between ordering, twinning, and segregation in binary magnetic 3d-5d nanoparticles: A supercomputing perspective

International Journal of Quantum Chemistry

Volumn 112, Issue 1, 2012, Pages 277-288

  Gruner, Markus E ^a   Entel, Peter ^a  

^a UNIVERSITY OF DUISBURG ESSEN   (Germany)

Author keywords

density functional theory; magnetic data recording; nanoparticles; surface segregation; transition metal alloys

Indexed keywords

5D TRANSITION METALS; BUILDING BLOCKES; FE-PT NANOPARTICLE; FIRST-PRINCIPLES; GROWTH PROCESS; MAGNETIC DATA; METAL NANOPARTICLES; MULTIPLY-TWINNED STRUCTURE; ORDERED ARRANGEMENT; OUTER SHELLS; PARALLEL SUPERCOMPUTER; RECORDING MEDIA; SINGLE-CRYSTALLINE; SMALL PARTICLE SIZE; SUBSURFACE LAYER; SYMMETRY CONSTRAINTS; TOTAL ENERGY CALCULATION; ULTRAHIGH DENSITY;

CALCULATIONS; CRYSTALLINE MATERIALS; DATA RECORDING; MORPHOLOGY; NANOMAGNETICS; NANOPARTICLES; PLATINUM; PLATINUM ALLOYS; STRUCTURAL DESIGN; STRUCTURAL OPTIMIZATION; SUPERCOMPUTERS; SURFACE SEGREGATION; SURFACES; TRANSITION METAL ALLOYS; TRANSITION METALS; TWINNING;

SEGREGATION (METALLOGRAPHY);

EID: 80855143801     PISSN: 00207608     EISSN: 1097461X     Source Type: Journal    
DOI: 10.1002/qua.23254     Document Type: Conference Paper

References (85)

1. Tiago, M. L.,;, Zhou, Y.,;, Alemany, M. M. G.,;, Saad, Y.,;, Chelikowsky, J. R., Phys Rev Lett 2006, 97, 147201.
2. Laskowski, R.,;, Blaha, P.,;, Gallauner, T.,;, Schwarz, K., Phys Rev Lett 2007, 98, 106802.
3. Wang, Y.,;, Stocks, G. M.,;, Rusanu, A.,;, Nicholson, D. M. C.,;, Eisenbach, M.,;, Zhang, Q.,;, Liu, J. P., IEEE Trans Magn 2007, 43, 3103.
4. Rollmann, G.,;, Gruner, M. E.,;, Hucht, A.,;, Entel, P.,;, Tiago, M. L.,;, Chelikowsky, J. R., Phys Rev Lett 2007, 99, 083402.
5. Laskowski, R.,;, Blaha, P., J Phys: Condens Matter 2008, 20, 064207.
6. Akola, J.,;, Jones, R. O., Phys Rev Lett 2008, 100, 205502.
7. Gruner, M. E.,;, Entel, P., J Phys: Condens Matter 2009, 21, 293201.
8. Atodiresei, N.,;, Brede, J.,;, LaziÄ, P.,;, Caciuc, V.,;, Hoffmann, G.,;, Wiesendanger, R.,;, Blügel, S., Phys Rev Lett 2010, 105, 066601.
9. Chelikowsky, J. R.,;, Alemany, M. M.,;, Chan, T.-L.,;, Dalpian, G. M., Rep Prog Phys 2011, 74, 046501.
10. Amdahl, G. M., AFIPS Conference Proceedings. 167; Vol. 30, AFIPS Press: Reston, VA; p 483
11. Goedecker, S., Rev Mod Phys 1999, 71, 1085.
12. Soler, J. M.,;, Artacho, E.,;, Gale, J. D.,;, Garciá, A.,;, Junquera, J.,;, Ordejõn, P.,;, Sánchez-Portal, D., J Phys: Condens Matter 2002, 14, 2745.
13. Bowler, D. R.,;, Choudhury, R.,;, Gillan, M. J.,;, Miyazaki, T., Phys Stat Sol; (b) 2006, 243, 989.
14. Ozaki, T., Phys Rev B 2006, 74, 245101.
15. Skylaris, C.-K.,;, Haynes, P. D.,;, Mostofi, A. A.,;, Payne, M. C., J Phys: Condens Matter 2008, 20, 064209.
16. Zeller, R., J Phys: Condens Matter 2008, 20, 294215.
17. Eisenbach, M.,;, Zhou, C.-G.,;, Nicholson, D.,;, Brown, G.,;, Larkin, J.,;, Schulthess, T., In Proceedings of the Conference on High Performance Computing Networking, Storage and Analysis, SC â09 ACM: New York, 2009; p 1654125.
18. Weller, D.,;, Moser, A., IEEE Trans Magn 1999, 35, 4423.
19. Plumer, M. L.,;, van Ek, J.,;, Weller, D., Eds.; The Physics of Ultra-High-Density Magnetic Recording; Springer: Berlin, 2001.
20. Sun, S.,;, Murray, C. B.,;, Weller, D.,;, Folks, L.,;, Moser, A., Science 2000, 287, 1989.
21. Sun, S., Adv Mater 2006, 18, 393.
22. Yang, X.,;, Liu, C.,;, Yu, J.,;, Klemmer, T.,;, Johns, E.,;, Weller, D., J Vac Sci Technol B 2004, 22, 31.
23. Held, G. A.,;, Zeng, H.,;, Sun, S., J Appl Phys 2004, 95, 1481.
24. Perez, A.,;, Dupuis, V.,;, Tuaillon-Combes, J.,;, Bardotti, L.,;, Prével, B.,;, Bernstein, E.,;, Mélinon, P.,;, Favre, L.,;, Hannour, A.,;, Jamet, M., Adv Eng Mater 2005, 7, 475.
25. Tournus, F.,;, Tamion, A.,;, Blanc, N.,;, Hannour, A.,;, Bardotti, L.,;, Prével, B.,;, Ohresser, P.,;, Bonet, E.,;, Epicier, T.,;, Dupuis, V., Phys Rev B 2008, 77, 144411.
26. Alloyeau, D.,;, Ricolleau, C.,;, Mottet, C.,;, Oikawa, T.,;, Langlois, C.,;, Bouar, Y. L.,;, Braidy, N.,;, Loiseau, A., Nat Mat 2009, 8, 940.
27. Lyubina, J.,;, Rellinghaus, B.,;, Gutfleisch, O.,;, Albrecht, M., Handbook of Magnetic Materials; Elsevier: Amsterdam, 2011; Vol. 19; p 291.
28. Rellinghaus, B.,;, Stappert, S.,;, Acet, M.,;, Wassermann, E. F., J Magn Magn Mater 2003, 266, 142.
29. Wiedwald, U.,;, Han, L.,;, Biskupek, J.,;, Kaiser, U.,;, Ziemann, P., Beilstein J Nanotechnol 2010, 1, 24.
30. Stahl, B.,;, Ellrich J.,;, Theissmann, R.,;, Ghafari, M.,;, Bhattacharya, S.,;, Hahn, H.,;, Gajbhiye, N. S.,;, Kramer, D.,;, Viswanath, R. N.,;, Weissmüller, J.,;, Gleiter, H., Phys Rev B 2003, 67, 014422.
31. Salgueiriño Maceira, V.,;, Liz-Marzán, L. M.,;, Farle, M., Langmuir 2004, 20, 6946.
32. Kleinwechter, H.,;, Janzen, C.,;, Knipping, J.,;, Wiggers, H.,;, Roth, P., J Mater Sci 2002, 37, 4349.
33. Stappert, S.,;, Rellinghaus, B.,;, Acet, M.,;, Wassermann, E. F., J Cryst Growth 2003, 252, 440.
34. Knipping, J.,;, Wiggers, H.,;, Rellinghaus, B.,;, Roth, P.,;, Konjhodzic, D.,;, Meier, C., J Nanosci Nanotechnol 2004, 4, 1039.
35. Granqvist, C.,;, Kish, L.,;, Marlow, W., Eds. Gas Phase Nanoparticle Synthesis; Springer: Berlin, 2005.
36. Singh, V. N.,;, Mehta, B. R.,;, Joshi, R. K.,;, Kruis, F. E., J Nanosci Nanotechnol 2007, 7, 1703.
37. Chen, M., Kim, j.,;, Liu, J. P.,;, Fan, H.,;, Sun, S., J Am Chem Soc 2006, 128, 7132.
38. Serantes, D.,;, Spasova, M.,;, Baldomir, D.,;, Farle, M.,;, Salgeirino, V., Chem Mater 2010, 22, 4103.
39. Yang, B.,;, Asta, M.,;, Mryasov, O. N.,;, Klemmer, T. J.,;, Chantrell, R. W., Scripta Mater 2005, 53, 417.
40. Miyazaki, T.,;, Kitakami, O.,;, Okamoto, S.,;, Shimada, Y.,;, Akase, Z.,;, Murakami, Y.,;, Shindo, D.,;, Takahashi, Y. K.,;, Hono, K., Phys Rev B 2005, 72, 144419.
41. Chepulskii, R. V.,;, Butler, W. H., Phys Rev B 2005, 72, 134205.
42. Wiedwald, U.,;, Klimmer, A.,;, Kern, B.,;, Han, L.,;, Boyen, H.-G.,;, Ziemann, P.,;, Fauth, K., Appl Phys Lett 2007, 90, 062508.
43. Müller, M.,;, Albe, K., Beilstein J Nanotechnol 2011, 2, 40.
44. Dai, Z. R.,;, Sun, S.,;, Wang, Z. L., Surf Sci 2002, 505, 325.
45. Müller, M.,;, Albe, K., Acta Mater 2007, 55, 6617.
46. Wang, R.,;, Dmitrieva, O.,;, Farle, M.,;, Dumpich, G.,;, Ye, H. Q.,;, Poppa, H.,;, Kilaas, R.,;, Kisielowski, C., Phys Rev Lett 2008, 100, 017205.
47. Chepulskii, R. V.,;, Butler, W. H.,;, van de Walle, A.,;, Curtarolo, S., Scripta Mater 2010, 62, 179.
48. Kresse, G.,;, Furthmüller, J., Phys Rev B 1996, 54, 11169.
49. Perdew, J. P., Electronic Structure of Solids â91;, Ziesche, P.,;, Eschrig, H., Eds.; Akademie Verlag: Berlin, 1991.
50. Perdew, J. P.,;, Wang, Y., Phys Rev B 1992, 45, 13244.
51. Vosko, S. H.,;, Wilk, L.,;, Nusair, M., Can J Phys 1980, 58, 1200.
52. Kresse, G.,;, Joubert, D., Phys Rev B 1999, 59, 1758.
53. Gruner, M. E.,;, Adeagbo, W. A.,;, Zayak, A. T.,;, Hucht, A.,;, Entel, P., Phys Rev B 2010, 81, 064109.
54. Baletto, F.,;, Ferrando, R., Rev Mod Phys 2005, 77, 371.
55. Dannenberg, A.,;, Gruner, M. E.,;, Hucht, A.,;, Entel, P., Phys Rev B 2009, 80, 245438.
56. Mackay, A. L., Acta Crystallogic 1962, 15, 916.
57. Ino, S., J Phys Soc Jpn 1969, 27, 941.
58. Bain, E. C., Trans AIME 1926, 70, 25.
59. Wulff, G., Z Kristallogr 1901, 34, 29.
60. Marks, L. D., J Cryst Growth 1983, 61, 556.
61. Daalderop, G. H. O.,;, Kelly, P. J.,;, Schuurmans, M. F. H., Phys Rev B 1991, 44, 12054.
62. Solovyev, I. V.,;, Dederichs, P. H.,;, Mertig, I., Phys Rev B 1995, 52, 13419.
63. Shick, A. B.,;, Mryasov, O. N., Phys Rev B 2003, 67, 172407.
64. Lyubina, J.,;, Opahle, I.,;, Müller, K.-H.,;, Gutfleisch, O.,;, Richter, M.,;, Wolf, M.,;, Schultz, L., J Phys: Condens Matter 2005, 17, 4157.
65. Gruner, M. E., J Phys D: Appl Phys 2008, 41, 134015.
66. Clark, J. F.,;, Pinski, F. J.,;, Johnson, D. D.,;, Sterne, P. A.,;, Staunton, J. B.,;, Ginatempo, B., Phys Rev Lett 1995, 74, 3225.
67. Dannenberg, A.,;, Gruner, M. E.,;, Entel, P., J Phys Conf Ser 2010, 200, 072021.
68. Jõnsson, H.,;, Andersen, H. C., Phys Rev Lett 1988, 60, 2295.
69. Gruner, M. E., J Phys Conf Ser 2010, 200, 072039.
70. Müller, M.,;, Albe, K., Phys Rev B 2005, 72, 094203.
71. Gruner, M. E.,;, Rollmann, G.,;, Entel, P.,;, Farle, M., Phys Rev Lett 2008, 100, 087203.
72. Yamamoto, T.,;, Yamamoto, M.,;, Fukuda, T.,;, Kakeshita, T.,;, Akai, H., Mater Trans 2010, 51, 896.
73. Wang, L.-L.,;, Johnson, D. D., J Am Chem Soc 2009, 131, 14023.
74. Ruban, A. V.,;, Skriver, H. L.,;, Norskov, J. K., Phys Rev B 1999, 59, 15990.
75. Nilekar, A. U.,;, Ruban, A. V.,;, Mavrikakis, M., Surf Sci 2009, 603, 91.
76. Wang, R.,;, Dmitrieva, O.,;, Farle, M.,;, Dumpich, G.,;, Acet, M.,;, Mejia-Rosales, S.,;, Perez-Tijerina, E.,;, Yacaman, M. J.,;, Kisielowski, C., J Phys Chem C 2009, 113, 4395.
77. Beard, K. D.,;, Borrelli, D.,;, Cramer, A. M.,;, Blom, D.,;, van Zee, J. W.,;, Monnier, J. R., ACS Nano 2009, 3, 2481.
78. Ferrando, R.,;, Fortunelli, A.,;, Johnston, R. L., Phys Chem Chem Phys 2008, 10, 640.
79. Strasser, P.,;, Koh, S.,;, Anniyev, T.,;, Greeley, J.,;, More, K.,;, Yu, C.,;, Liu, Z.,;, Kaya, S.,;, Nordlund, D.,;, Ogasawara, H.,;, Toney, M. F.,;, Nilsson, A., Nat Chem 2010, 2, 454.
80. Alloyeau, D.,;, Prévot, G.,;, Le Bouar, Y.,;, Oikawa, T.,;, Langlois, C.,;, Loiseau, A.,;, Ricolleau, C., Phys Rev Lett 2010, 105, 255901.
81. Han, L.,;, Wiedwald, U.,;, Kuerbanjiang, B.,;, Ziemann, P., Nanotechnology 2009, 20, 285706.
82. Trinh, T. T.,;, Ozaki, T.,;, Maenosono, S., Phys Rev B 2011, 83, 104413
83. Turkowski, V.,;, Kabir, A.,;, Nayyar, N.,;, Rahman, T. S., J Phys: Condens Matter 2010, 22, 462202.
84. Schimka, L.,;, Harl, J.,;, Stroppa, A.,;, Grüneis, A.,;, Marsman, M.,;, Mittendorfer, F.,;, Kresse, G., Nat Mater 2010, 9, 741.
85. LaziÄ, P.,;, Alaei, M.,;, Atodiresei, N.,;, Caciuc, V.,;, Brako, R.,;, Blügel, S., Phys Rev B 2010, 81, 045401